CdB5Pt8
Alexandria ALEXAlex-ID: agm006114633 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_3_spg8
CdBPt3 BPt2 B
2023-08-11 01:46:24.387997
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006114633).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006114633
data_agm006114633
_cell_length_a 3.41347
_cell_length_b 6.58805
_cell_length_c 8.89538
_cell_angle_alpha 106.68690
_cell_angle_beta 101.06179
_cell_angle_gamma 89.99999
_cell_volume 187.73284
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd1 Cd 0.49999 0.49999 0.99997 1.00000
B1 B 0.30068 0.66225 0.60137 1.00000
B2 B 0.69932 0.33776 0.39863 1.00000
B3 B 0.34014 0.03553 0.68028 1.00000
B4 B 0.65986 0.96447 0.31972 1.00000
B5 B 0.00000 1.00000 0.00001 1.00000
Pt1 Pt 0.24009 0.16529 0.48017 1.00000
Pt2 Pt 0.75991 0.83472 0.51982 1.00000
Pt3 Pt 0.16815 0.50197 0.33631 1.00000
Pt4 Pt 0.83185 0.49803 0.66370 1.00000
Pt5 Pt 0.08958 0.83337 0.17916 1.00000
Pt6 Pt 0.91042 0.16661 0.82084 1.00000
Pt7 Pt 0.42878 0.82789 0.85756 1.00000
Pt8 Pt 0.57122 0.17212 0.14245 1.00000
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